ethyl 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 456435
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c(C)nn(c1C)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H37N3O3/c1-7-31-24(29)25(15-21-10-8-11-22(14-21)30-6)12-9-13-27(17-25)16-23-19(4)26-28(18(2)3)20(23)5/h8,10-11,14,18H,7,9,12-13,15-17H2,1-6H3
• InChIKey: FVRFZYFTVPNYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0781368
• LogD (pH = 7.4): 2.7595472
• Log P: 4.155253
• 摩尔折射率: 135.8185 cm^3
• 极化性: 48.189373 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.14
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5